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I had never heard the term, but it looks like computational materials science is very different from computational science. Computational science is primarily related to theoretical mathematics of computing. CMS is described here csm.ornl.gov/comp_materials It does sound applicable to your background, and yes it will involve programming, which computational science does not.
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jcohen79Nov 15 '12 at 15:38

A priori that does not seem to require programming. Validation of existent functionals implies to run some existent program, selecting the computational parameters, followed by a comparison of the obtained results either with experimental data or with some systematic wavefunction method such as MP2. I do not know if you will be interpreting the data by yourself or merely running the computations and giving the results to some scientist in your team.
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juanrgaNov 16 '12 at 19:02

I think I need to follow the wave function methods like MP2 etc. To be frank. Never heard this word! Am I in the wrong place?
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SherylNov 21 '12 at 18:21

'Computational Science' is a board term. But as this is Physics.StackExchange' I will consider computational physics only.

To answer your questions:

1. Does computational science involves programming?

Not always, in industry most of the computer codes that are used are already built and well established and completely tested. They have to be in order to prevent certain disaster. In academia however, yes, it is likely that a project involving computational physics will involve programming - and lots of it!

2.How different are computational science and computational materials science?

There are a vast number of computational subject areas within physics alone (see some example of computational physics below). So they can be very different and very much alike.

3. I am from Electrical and Computer Science (basically programming) background. I was assigned a computational materials science project. So, is it in my scope?

Yes, but depending on your ability to learn how to program it may take time to get-up-to-speed. Programming is now found everywhere, so spending time learning how to program is no bad thing.

Could you please give a simple example computational science project and what
all basic skills a person should have?

Well the answer to this question shoud provide and academic application of computational physics. The skill required to undertake these particular simulations was a decent understanding of RelativisticMHD, numerical modelling and programming (which anyone can learn).

Some Background to Computational Modelling in Industry

Computational physics is used everywhere. Some interesting applications in industry are:

Discreet Event Simulation where the operation of a system is represented as a chronological sequence of events. This can be used in nuclear systems modelling (stress testing), process performance modelling and hydraulic (pipe flow) system modelling (fire system modelling etc.).

Structural Analysis which is used to determine of the effects of loads on physical structures and their components. This is used to analyse structural integrity of bridges, cranes, submarine hulls, nuclear waste flasks, buildings; you name it, it has probably had some structural simulation performed on the design. All building structures these days have to go through seismic analysis.

This form of simulation has the ability to revile every structural aspect of an object, including linear static analysis that simply provides stresses or deformations, modal analysis that determines vibration characteristics (earthquake/seismic analysis), through to advanced transient nonlinear phenomena involving dynamic effects and complex behaviours involving thermodynamics.

Computational Fluid Dynamics usually abbreviated as CFD, is a branch of fluid mechanics that uses numerical methods and algorithms to solve and analyse problems that involve fluid flows. This can be anything from thermal hydraulics of a naval nuclear reactor, aerodynamics of an F1 car (fluid structure interaction); to the ventilation of a building.

How these different types of simulation are actually performed are different in each case. However, the methods used for 2. and 3. above are conceptually similar. 1. is very different from a computational point-of-view. There are many other types of simulation too - but I will leave you to research these.

It is hard to say I am afraid. You should be asking your supervisor these questions (do not be afraid to, it is what he is there for!). Q1. What programming language do I need? Q2. What new physics do I need to learn (he should provide references - or at least a direction)?. Q3. How much programming will I need to do myself/will the third-party library do for me? There is no point in going off learning C++ if your expected to use FORTRAN (or the third party library is written in FORTRAN). All the best and good luck!
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KillercamNov 15 '12 at 17:49